Compound Detail
CHEMBL351636
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Cc1cc(=O)oc2c3c(c(CO)cc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL351636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXAXFZXRVALDIR-YVGZAEJESA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
666.7
MW (Da)
4.50
ALogP
12
HBA
1
HBD
164.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.96 | 6.96 | 111.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4740.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.8667 | hr | Rattus norvegicus |
| Vd | 5.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 111.0 | nM | 6.96 | Concentration required to inhibit HIV-1 replication in acutely infected H9 lymph... | 14736256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736256 | 10.1021/jm030416y | Rattus norvegicus | 5 |
| 14736256 | 10.1021/jm030416y | H9 | 1 |
| 14736256 | 10.1021/jm030416y | Human immunodeficiency virus 1 | 1 |
| 14736256 | 10.1021/jm030416y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine